2-chloro-N-{2-[(4-methyl-1H-imidazol-5-yl)formamido]ethyl}benzamide

• ChemBase ID: 442707
• Molecular Formular: C14H15ClN4O2
• Molecular Mass: 306.7475
• Monoisotopic Mass: 306.08835342
• SMILES: c1(c(nc[nH]1)C)C(=O)NCCNC(=O)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1ccccc1Cl)NCCNC(=O)c1[nH]cnc1C
• InChI: InChI=1S/C14H15ClN4O2/c1-9-12(19-8-18-9)14(21)17-7-6-16-13(20)10-4-2-3-5-11(10)15/h2-5,8H,6-7H2,1H3,(H,16,20)(H,17,21)(H,18,19)
• InChIKey: LXUOKZJDSRFNFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{2-[(4-methyl-1H-imidazol-5-yl)formamido]ethyl}benzamide
• IUPAC Traditional name: 2-chloro-N-{2-[(5-methyl-3H-imidazol-4-yl)formamido]ethyl}benzamide
• Synonyms: N-{2-[(2-chlorobenzoyl)amino]ethyl}-4-methyl-1H-imidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.962834
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.3246417
• LogD (pH = 7.4): 0.458362
• Log P: 0.46054536
• Molar Refractivity: 80.3258 cm^3
• Polarizability: 29.819403 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.01
• LOG S: -2.3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 5